Mrv1652305152117562D
28 32 0 0 1 0 999 V2000
-3.0311 -3.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 -4.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4791 -3.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9692 -4.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0047 -2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3373 -3.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 -2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0047 -2.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2902 -1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 -0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 -3.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4172 -4.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1387 -1.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5922 -4.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2902 -0.7945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 0.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 2 2 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
14 9 1 0 0 0 0
14 11 2 0 0 0 0
15 9 1 0 0 0 0
15 12 1 0 0 0 0
16 10 1 0 0 0 0
16 13 2 0 0 0 0
17 5 2 0 0 0 0
17 14 1 0 0 0 0
18 6 2 0 0 0 0
19 7 2 0 0 0 0
19 17 1 0 0 0 0
20 8 2 0 0 0 0
20 18 1 0 0 0 0
22 10 1 1 0 0 0
22 18 1 0 0 0 0
22 21 1 0 0 0 0
23 12 2 0 0 0 0
23 13 1 0 0 0 0
24 11 1 0 0 0 0
24 19 1 0 0 0 0
25 15 2 0 0 0 0
25 16 1 0 0 0 0
26 20 1 0 0 0 0
26 21 2 0 0 0 0
27 21 1 0 0 0 0
22 28 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0026266
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=NC2=CC=CC=C2[C@@]1(O)CC1=CN=CC(CC2=CNC3=CC=CC=C23)=N1
> <INCHI_IDENTIFIER>
InChI=1S/C22H18N4O2/c27-21-22(28,18-6-2-4-8-20(18)26-21)10-16-13-23-12-15(25-16)9-14-11-24-19-7-3-1-5-17(14)19/h1-8,11-13,24,28H,9-10H2,(H,26,27)/t22-/m0/s1
> <INCHI_KEY>
DZHDNSKQSGLWTF-QFIPXVFZSA-N
> <FORMULA>
C22H18N4O2
> <MOLECULAR_WEIGHT>
370.412
> <EXACT_MASS>
370.142975836
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
38.45128418337884
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S)-3-({6-[(1H-indol-3-yl)methyl]pyrazin-2-yl}methyl)-3H-indole-2,3-diol
> <ALOGPS_LOGP>
2.57
> <JCHEM_LOGP>
2.832391199666667
> <ALOGPS_LOGS>
-4.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.977018495766064
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5187725709473248
> <JCHEM_PKA_STRONGEST_BASIC>
0.3892541735393601
> <JCHEM_POLAR_SURFACE_AREA>
94.39
> <JCHEM_REFRACTIVITY>
106.5188
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[6-(1H-indol-3-ylmethyl)pyrazin-2-yl]methyl}indole-2,3-diol
> <JCHEM_VEBER_RULE>
0
$$$$